5-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carbonitrile

C12H18N2OS — CID 115689771

IUPAC5-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carbonitrile
SMILESCCC(CCO)CNCc1ccc(C#N)s1
InChIInChI=1S/C12H18N2OS/c1-2-10(5-6-15)8-14-9-12-4-3-11(7-13)16-12/h3-4,10,14-15H,2,5-6,8-9H2,1H3
InChIKeyDMDQVYFADQQPBC-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.12
Rot. Bonds7

About 5-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carbonitrile

5-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carbonitrile (PubChem CID 115689771) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 5-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carbonitrile
PubChem CID115689771
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name5-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carbonitrile
SMILESCCC(CCO)CNCc1ccc(C#N)s1
InChIInChI=1S/C12H18N2OS/c1-2-10(5-6-15)8-14-9-12-4-3-11(7-13)16-12/h3-4,10,14-15H,2,5-6,8-9H2,1H3
InChIKeyDMDQVYFADQQPBC-UHFFFAOYSA-N
XLogP2.12
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2-hydroxypropylamino)methyl]thiophene-2-carbonitrile
CID 115675303
5-[(1-hydroxybutan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675340
5-[(2,2-dicyclopropylethylamino)methyl]thiophene-2-carbonitrile
CID 115675957
5-[(pentylamino)methyl]thiophene-2-carbonitrile
CID 115675351
5-[[(1-ethylcyclopropyl)methylamino]methyl]thiophene-2-carbonitrile
CID 103735569
5-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]thiophene-2-carbonitrile
CID 115675892
5-[(2-ethoxyethylamino)methyl]thiophene-2-carbonitrile
CID 115675598
5-[(2-bromoprop-2-enylamino)methyl]thiophene-2-carbonitrile
CID 115675820
5-[[(4-methylphenyl)methylamino]methyl]thiophene-2-carbonitrile
CID 115675383
5-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]thiophene-2-carbonitrile
CID 103729248
5-[[(1-hydroxycyclobutyl)methylamino]methyl]thiophene-2-carbonitrile
CID 115675851
3-[(5-cyanothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide
CID 115675546

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carbonitrile (CID 115689771) is 5-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carbonitrile is CCC(CCO)CNCc1ccc(C#N)s1.
What is the InChIKey of 5-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carbonitrile?
The InChIKey is DMDQVYFADQQPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-2-10(5-6-15)8-14-9-12-4-3-11(7-13)16-12/h3-4,10,14-15H,2,5-6,8-9H2,1H3.
What are the key properties of 5-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carbonitrile?
5-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carbonitrile has a molecular weight of 238.36 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115689771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).